5-ethyl-2-methylpyridine;propane-1-sulfonic acid

C11H19NO3S — CID 174474831

IUPAC5-ethyl-2-methylpyridine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CCc1ccc(C)nc1
InChIInChI=1S/C8H11N.C3H8O3S/c1-3-8-5-4-7(2)9-6-8;1-2-3-7(4,5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyKQOTUZHTCDTUGN-UHFFFAOYSA-N
MW245.34 g/mol
LogP2.24
Rot. Bonds3

About 5-ethyl-2-methylpyridine;propane-1-sulfonic acid

5-ethyl-2-methylpyridine;propane-1-sulfonic acid (PubChem CID 174474831) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 5-ethyl-2-methylpyridine;propane-1-sulfonic acid.

Molecular Properties

Compound Name5-ethyl-2-methylpyridine;propane-1-sulfonic acid
PubChem CID174474831
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name5-ethyl-2-methylpyridine;propane-1-sulfonic acid
SMILESCCCS(=O)(=O)O.CCc1ccc(C)nc1
InChIInChI=1S/C8H11N.C3H8O3S/c1-3-8-5-4-7(2)9-6-8;1-2-3-7(4,5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6)
InChIKeyKQOTUZHTCDTUGN-UHFFFAOYSA-N
XLogP2.24
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-methylpyridine;propane-1-sulfonic acid?
The IUPAC name of 5-ethyl-2-methylpyridine;propane-1-sulfonic acid (CID 174474831) is 5-ethyl-2-methylpyridine;propane-1-sulfonic acid.
What is the SMILES notation for 5-ethyl-2-methylpyridine;propane-1-sulfonic acid?
The canonical SMILES for 5-ethyl-2-methylpyridine;propane-1-sulfonic acid is CCCS(=O)(=O)O.CCc1ccc(C)nc1.
What is the InChIKey of 5-ethyl-2-methylpyridine;propane-1-sulfonic acid?
The InChIKey is KQOTUZHTCDTUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C3H8O3S/c1-3-8-5-4-7(2)9-6-8;1-2-3-7(4,5)6/h4-6H,3H2,1-2H3;2-3H2,1H3,(H,4,5,6).
What are the key properties of 5-ethyl-2-methylpyridine;propane-1-sulfonic acid?
5-ethyl-2-methylpyridine;propane-1-sulfonic acid has a molecular weight of 245.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-methylpyridine;propane-1-sulfonic acid is sourced from PubChem (CID 174474831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).